Chemoinformaics analysis of 1-Isothiocyanato-4-methylpentane


Molecular Weight 143.255 nRot 4
Heavy Atom Molecular Weight 130.151 nRig 31
Exact Molecular Weight 143.077 nRing 0
Solubility: LogS -0.822 nHRing 0
Solubility: LogP -1.491 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 24.3583
nHD 0 BPOL 15.4117
QED 0.038
Synth 6.184
Natural Product Likeliness 1.048
NR-PPAR-gamma 0.815
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.346
Pgp-sub 0.473
HIA 1
CACO-2 -6.315
MDCK 0.000340276
BBB 0.323
PPB 0.456591
VDSS -0.197
FU 0.0923966
CYP1A2-inh 0
CYP1A2-sub 0.006
CYP2c19-inh 0.001
CYP2c19-sub 0.047
CYP2c9-inh 0
CYP2c9-sub 0.422
CYP2d6-inh 0
CYP2d6-sub 0.044
CYP3a4-inh 0.001
CYP3a4-sub 0
CL 0.411
T12 0.106
hERG 0.019
Ames 0.09
ROA 0.131
SkinSen 0.002
Carcinogencity 0.024
EI 0.001
Respiratory 0.007
NR-Aromatase 0.909
Antiviral No
Prediction 0.950067